1-[2-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-4-methoxyphenyl]-1H-pyrazole

• ChemBase编号: 709161
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(C(c2c([nH]cn2)CC1)C1CC1)Cc1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1C1CC1)nc[nH]2)n1cccn1
• InChI: InChI=1S/C20H23N5O/c1-26-16-5-6-18(25-9-2-8-23-25)15(11-16)12-24-10-7-17-19(22-13-21-17)20(24)14-3-4-14/h2,5-6,8-9,11,13-14,20H,3-4,7,10,12H2,1H3,(H,21,22)
• InChIKey: NLJMYOPVUMQPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-4-methoxyphenyl]-1H-pyrazole
• IUPAC传统名: 1-[2-({4-cyclopropyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-4-methoxyphenyl]pyrazole
• 别名: 4-cyclopropyl-5-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.996895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86166805
• LogD (pH = 7.4): 2.1321068
• Log P: 2.2539866
• 摩尔折射率: 101.4556 cm^3
• 极化性: 39.206375 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.27
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5