N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase编号: 659960
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(n(nc1C)CC)C)CNC1Cc2c(ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H27N3O/c1-5-22-14(3)19(13(2)21-22)12-20-17-8-6-15-7-9-18(23-4)11-16(15)10-17/h7,9,11,17,20H,5-6,8,10,12H2,1-4H3
• InChIKey: AYPBVRUZVZTASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12926339
• LogD (pH = 7.4): 0.9513593
• Log P: 3.0468814
• 摩尔折射率: 106.1108 cm^3
• 极化性: 36.22698 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.08
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5