4-[4-(2-ethylpiperidine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase编号: 344815
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C25H29N5O/c1-3-20-12-6-7-14-29(20)24(31)22-16-27-30(17(22)2)25-26-15-19-11-8-10-18-9-4-5-13-21(18)23(19)28-25/h4-5,9,13,15-16,20H,3,6-8,10-12,14H2,1-2H3
• InChIKey: UGBAFSYIAOJSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethylpiperidine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC传统名: 4-[4-(2-ethylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• 别名: 2-{4-[(2-ethyl-1-piperidinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 5.1421094
• LogD (pH = 7.4): 5.1421185
• Log P: 5.1421185
• 摩尔折射率: 123.7817 cm^3
• 极化性: 47.31642 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 4.74
• LOG S: -6.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5