3-cyclopropyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 553141
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1CN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O/c25-19(18-10-17(22-23-18)16-3-4-16)21-11-15-2-1-9-24(13-15)12-14-5-7-20-8-6-14/h5-8,10,15-16H,1-4,9,11-13H2,(H,21,25)(H,22,23)
• InChIKey: OVLTYCLZUACWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.738221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6045218
• LogD (pH = 7.4): 0.15627736
• Log P: 1.0427248
• 摩尔折射率: 98.2147 cm^3
• 极化性: 37.073433 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -1.9
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6