2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 469372
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N5O/c22-19(27)17-11-15-3-1-5-18(15)24-21(17)25-9-2-4-16(13-25)20-23-8-10-26(20)12-14-6-7-14/h8,10-11,14,16H,1-7,9,12-13H2,(H2,22,27)
• InChIKey: WBDZICAQWVQYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.060727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0886668
• LogD (pH = 7.4): 2.496226
• Log P: 2.6247742
• 摩尔折射率: 106.0554 cm^3
• 极化性: 39.41614 Å^3
• 极化表面积: 77.04 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: 2.01
• LOG S: -3.58
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5