3-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indazole

• ChemBase编号: 631712
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C18H21N5O/c1-13-19-8-10-22(13)11-14-5-4-9-23(12-14)18(24)17-15-6-2-3-7-16(15)20-21-17/h2-3,6-8,10,14H,4-5,9,11-12H2,1H3,(H,20,21)
• InChIKey: KAFNWGBGXVRUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indazole
• IUPAC传统名: 3-{3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indazole
• 别名: 3-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.199076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.507835
• LogD (pH = 7.4): 1.2756212
• Log P: 1.5204612
• 摩尔折射率: 93.1053 cm^3
• 极化性: 35.976982 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3