3-cyclopropyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 359735
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H32N4O/c1-17-6-3-4-8-19(17)11-13-27-12-5-7-18(16-27)15-26(2)23(28)22-14-21(24-25-22)20-9-10-20/h3-4,6,8,14,18,20H,5,7,9-13,15-16H2,1-2H3,(H,24,25)
• InChIKey: PWNPIDLCWGFYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.893378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11966593
• LogD (pH = 7.4): 1.5113208
• Log P: 2.8993218
• 摩尔折射率: 115.0645 cm^3
• 极化性: 43.347836 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7