1-(1H-pyrazol-1-ylmethyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropane-1-carboxamide

• ChemBase编号: 685392
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C1(C(=O)NC2c3c(n(nc3)c3ncccc3)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C20H22N6O/c27-19(20(8-9-20)14-25-12-4-11-22-25)24-16-5-3-6-17-15(16)13-23-26(17)18-7-1-2-10-21-18/h1-2,4,7,10-13,16H,3,5-6,8-9,14H2,(H,24,27)
• InChIKey: DKBIBAOHUVRBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrazol-1-ylmethyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(pyrazol-1-ylmethyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]cyclopropane-1-carboxamide
• 别名: 1-(1H-pyrazol-1-ylmethyl)-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.841792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1078238
• LogD (pH = 7.4): 2.1080701
• Log P: 2.1080732
• 摩尔折射率: 113.0818 cm^3
• 极化性: 38.490723 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.76
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5