3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 321711
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cnccc1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccnc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H29N5O/c1-2-11-27-20-9-8-18(24-16-17-7-6-10-23-15-17)14-19(20)21(25-27)22(28)26-12-4-3-5-13-26/h2,6-7,10,15,18,24H,1,3-5,8-9,11-14,16H2
• InChIKey: KNIQFUCQWVQPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-piperidinylcarbonyl)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73280305
• LogD (pH = 7.4): 0.70423573
• Log P: 2.3286932
• 摩尔折射率: 122.8369 cm^3
• 极化性: 42.279594 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.6
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6