N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 769914
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C18H21N5O/c1-12-6-7-15-14(9-12)17(21-20-15)18(24)22(2)11-13-10-19-16-5-3-4-8-23(13)16/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,20,21)
• InChIKey: TUPNGPLRUPJTAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.252666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90056497
• LogD (pH = 7.4): 1.5137365
• Log P: 1.5393904
• 摩尔折射率: 94.4702 cm^3
• 极化性: 34.534805 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.37
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3