3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-cyclopropyl-1-(1H-indol-5-ylmethyl)urea

• ChemBase编号: 467496
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(NC(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)n(ncc1C)C1CCCC1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C22H27N5O/c1-15-13-24-27(19-4-2-3-5-19)21(15)25-22(28)26(18-7-8-18)14-16-6-9-20-17(12-16)10-11-23-20/h6,9-13,18-19,23H,2-5,7-8,14H2,1H3,(H,25,28)
• InChIKey: BYEFODQJWQWTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-cyclopropyl-1-(1H-indol-5-ylmethyl)urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-cyclopropyl-1-(1H-indol-5-ylmethyl)urea
• 别名: N'-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N-cyclopropyl-N-(1H-indol-5-ylmethyl)urea

理论计算性质

JChem

• 极化性: 42.909634 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.7270355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9987848
• LogD (pH = 7.4): 3.9988358
• Log P: 3.9988368
• 摩尔折射率: 121.9125 cm^3

Provided by Chembridge

• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.03