1-methyl-3-(propan-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 615724
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N5O/c1-14(2)17-11-18(23(3)22-17)19(25)21-16-6-9-24(10-7-16)13-15-5-4-8-20-12-15/h4-5,8,11-12,14,16H,6-7,9-10,13H2,1-3H3,(H,21,25)
• InChIKey: DDIRRJKTJPFSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.6493117
• Log P: 1.3039224
• 摩尔折射率: 110.5137 cm^3
• 极化性: 37.72025 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.536855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1076494

Provided by Chembridge

• Log P: 0.0
• LOG S: -1.7
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1