5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 320399
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC)CC
• InChI: InChI=1S/C24H30N6O2/c1-4-29(5-2)14-13-25-23(31)20-16-27-30(22(20)17-9-10-17)24-26-12-11-21(28-24)18-7-6-8-19(15-18)32-3/h6-8,11-12,15-17H,4-5,9-10,13-14H2,1-3H3,(H,25,31)
• InChIKey: QQVMLAIRSSEXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.101787925
• LogD (pH = 7.4): 1.4715598
• Log P: 3.1196518
• 摩尔折射率: 126.0919 cm^3
• 极化性: 48.55549 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.99
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6