N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 751335
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnn(c1)C(C)C)C1CCCCC1
• InChI: InChI=1S/C20H29N5O/c1-15(2)25-14-17(13-23-25)20(26)22-12-16-8-7-11-21-19(16)24(3)18-9-5-4-6-10-18/h7-8,11,13-15,18H,4-6,9-10,12H2,1-3H3,(H,22,26)
• InChIKey: DSSMOVJEJACMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-isopropylpyrazole-4-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.339703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5593956
• LogD (pH = 7.4): 3.232966
• Log P: 3.2573779
• 摩尔折射率: 116.3159 cm^3
• 极化性: 39.25387 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.96
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5