[(3-chloropyridin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 359804
• 分子式: C15H19ClN4
• 平均质量: 290.79116
• 单一同位素质量: 290.12982431
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CN(Cc1ccncc1Cl)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H19ClN4/c1-20(9-11-6-7-17-8-13(11)16)10-15-12-4-2-3-5-14(12)18-19-15/h6-8H,2-5,9-10H2,1H3,(H,18,19)
• InChIKey: MROUMOIRDFZOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-(3-chloropyridin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.188676
• LogD (pH = 7.4): 2.6180406
• Log P: 2.6274917
• 摩尔折射率: 82.5401 cm^3
• 极化性: 31.241076 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.86
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4