N-cyclohexyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 461150
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1ncccc1)C1CCCCC1)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)CCc1cnn(c1)C
• InChI: InChI=1S/C19H26N4O/c1-22-14-16(13-21-22)10-11-19(24)23(18-8-3-2-4-9-18)15-17-7-5-6-12-20-17/h5-7,12-14,18H,2-4,8-11,15H2,1H3
• InChIKey: VTCIYBBAWNAJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-cyclohexyl-3-(1-methylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-cyclohexyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4935982
• LogD (pH = 7.4): 2.5111468
• Log P: 2.5113754
• 摩尔折射率: 105.4333 cm^3
• 极化性: 36.48256 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6