1-(1H-imidazol-2-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 695958
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1ncc[nH]1
• Canonical SMILES: O=C(C1CCCN1Cc1[nH]ccn1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H20N6O/c25-18(16-6-2-10-23(16)13-17-19-8-9-20-17)22-14-4-1-5-15(12-14)24-11-3-7-21-24/h1,3-5,7-9,11-12,16H,2,6,10,13H2,(H,19,20)(H,22,25)
• InChIKey: HKKVEXVVLBIPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1H-imidazol-2-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 12.510015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.629429
• LogD (pH = 7.4): 1.4459289
• Log P: 1.4851965
• 摩尔折射率: 96.8924 cm^3
• 极化性: 36.854713 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.36
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5