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

• ChemBase编号: 472024
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: n1(c(c(C(=O)NC2CCCCC2)cn1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C24H27N5O2/c1-31-21-10-6-5-9-18(21)20-13-14-25-24(28-20)29-22(16-11-12-16)19(15-26-29)23(30)27-17-7-3-2-4-8-17/h5-6,9-10,13-17H,2-4,7-8,11-12H2,1H3,(H,27,30)
• InChIKey: IXYPSVHJOXJIKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.598705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.186655
• LogD (pH = 7.4): 4.1866617
• Log P: 4.1866617
• 摩尔折射率: 119.5898 cm^3
• 极化性: 46.302517 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.53
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5