1-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 412093
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: n1(c2c(cn1)C(NCc1cnccc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1cccnc1
• InChI: InChI=1S/C18H19N5/c1-2-10-20-18(8-1)23-17-7-3-6-16(15(17)13-22-23)21-12-14-5-4-9-19-11-14/h1-2,4-5,8-11,13,16,21H,3,6-7,12H2
• InChIKey: OQSXMKIUXFLYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-pyridinyl)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 摩尔折射率: 90.4933 cm^3
• 极化性: 34.4587 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4425042
• LogD (pH = 7.4): 1.2699066
• Log P: 2.2538855

Provided by Chembridge

• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.23