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

• ChemBase编号: 530570
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(c(nn(c1)CCC)C)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CCCn1nc(c(c1)CN(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C17H27N5/c1-4-9-22-11-14(13(2)20-22)10-21(3)12-17-15-7-5-6-8-16(15)18-19-17/h11H,4-10,12H2,1-3H3,(H,18,19)
• InChIKey: NIZXLYJOVBXBQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.26824 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.422793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6339967
• LogD (pH = 7.4): 2.6275089
• Log P: 2.67968
• 摩尔折射率: 102.6597 cm^3

Provided by Chembridge

• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.04