1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 478361
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC=C(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c1-13(2)16-12-18(23(3)22-16)19(26)24-10-8-14(9-11-24)25-17-7-5-4-6-15(17)21-20(25)27/h4-8,12-13H,9-11H2,1-3H3,(H,21,27)
• InChIKey: ZMKYKGGAROMLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.716315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9174085
• LogD (pH = 7.4): 1.917479
• Log P: 1.917482
• 摩尔折射率: 117.4603 cm^3
• 极化性: 38.458405 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.04
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 3