1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 585610
• 分子式: C24H20N6O3
• 平均质量: 440.454
• 单一同位素质量: 440.15968853
• SMILES: n1(c(c(cn1)C(=O)NCc1cnccc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCc1cccnc1
• InChI: InChI=1S/C24H20N6O3/c31-23(27-12-15-2-1-8-25-11-15)18-13-28-30(22(18)16-3-4-16)24-26-9-7-19(29-24)17-5-6-20-21(10-17)33-14-32-20/h1-2,5-11,13,16H,3-4,12,14H2,(H,27,31)
• InChIKey: HOGKWFLCYVEGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.396535
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6025617
• LogD (pH = 7.4): 2.6740828
• Log P: 2.6750968
• 摩尔折射率: 120.335 cm^3
• 极化性: 46.46146 Å^3
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.61
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6