2-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 387878
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H24N4O2/c1-23(11-17-13-7-3-4-8-16(13)21-22-17)19(24)14-10-12-6-5-9-15(12)20-18(14)25-2/h10H,3-9,11H2,1-2H3,(H,21,22)
• InChIKey: BEIILBAKOQAYFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6977873
• LogD (pH = 7.4): 2.6984224
• Log P: 2.6984305
• 摩尔折射率: 97.2985 cm^3
• 极化性: 36.00657 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.17
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4