methyl[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 515040
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1nc2c(n1C)ccc(c2)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C17H22N6/c1-22(11-16-13-5-3-4-6-14(13)18-19-16)10-12-7-8-17-15(9-12)20-21-23(17)2/h7-9H,3-6,10-11H2,1-2H3,(H,18,19)
• InChIKey: IITPPBBRQSPICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: methyl[(1-methyl-1,2,3-benzotriazol-5-yl)methyl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: N-methyl-1-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1548963
• LogD (pH = 7.4): 2.5386207
• Log P: 2.692832
• 摩尔折射率: 103.1083 cm^3
• 极化性: 35.4646 Å^3
• 极化表面积: 62.63 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: 1.88
• LOG S: -2.06
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4