N-(cyclopropylmethyl)-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 529774
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1CC1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-25-20-9-8-18(23-13-15-6-7-15)12-19(20)21(24-25)22(27)26-11-10-16-4-2-3-5-17(16)14-26/h2-5,15,18,23H,6-14H2,1H3
• InChIKey: PYPVSKBYFHHJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclopropylmethyl)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(cyclopropylmethyl)-3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42956123
• LogD (pH = 7.4): 0.33051473
• Log P: 2.7852154
• 摩尔折射率: 118.9407 cm^3
• 极化性: 40.767715 Å^3
• 极化表面积: 50.16 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: 2.09
• LOG S: -5.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4