N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 675396
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: c1(C(=O)NCC2(CC2)Cn2cncc2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C12H15N5O/c18-11(10-5-15-16-6-10)14-7-12(1-2-12)8-17-4-3-13-9-17/h3-6,9H,1-2,7-8H2,(H,14,18)(H,15,16)
• InChIKey: NOXVMVNRUODZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.018238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7057964
• LogD (pH = 7.4): -0.24997777
• Log P: -0.17341794
• 摩尔折射率: 67.4835 cm^3
• 极化性: 24.8979 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: -0.38
• LOG S: -1.98
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5