1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(diethylamino)ethyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 766242
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCCN(CC)CC
• InChI: InChI=1S/C25H32N6O2/c1-4-30(5-2)14-13-26-24(32)21-16-28-31(22(21)17-33-3)25-27-15-19-11-8-10-18-9-6-7-12-20(18)23(19)29-25/h6-7,9,12,15-16H,4-5,8,10-11,13-14,17H2,1-3H3,(H,26,32)
• InChIKey: MQYHXQALGOGIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(diethylamino)ethyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(diethylamino)ethyl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23602214
• LogD (pH = 7.4): 1.8093647
• Log P: 3.4574559
• 摩尔折射率: 131.6114 cm^3
• 极化性: 50.329967 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.87
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5