2-[5-(cyclopropylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 344222
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(C2c3c([nH]cn3)CCN2CC2CC2)nc2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c(nc2c1cccc2)C1N(CCc2c1nc[nH]2)CC1CC1
• InChI: InChI=1S/C20H23N5/c1-2-10-25-17-6-4-3-5-15(17)23-20(25)19-18-16(21-13-22-18)9-11-24(19)12-14-7-8-14/h2-6,13-14,19H,1,7-12H2,(H,21,22)
• InChIKey: PJRHXZJSOKBSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(cyclopropylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(cyclopropylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1,3-benzodiazole
• 别名: 4-(1-allyl-1H-benzimidazol-2-yl)-5-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.902721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0096736
• LogD (pH = 7.4): 2.8911808
• Log P: 2.9445682
• 摩尔折射率: 99.0778 cm^3
• 极化性: 39.247826 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.84
• LOG S: -3.05
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5